MMsINC Database Search


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MMsINC code: MMs02349486

Type: Neutral
Formula: C₁₈H₂₀O₂S

SMILES:

S1(=O)(=O)C(CCC1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H20O2S/c19-21(20)17(13-15-7-3-1-4-8-15)11-12-18(21)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5527 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.91283	SlogP: 3.41754	Reactive groups: 0

Topological Properties
Globularity: 0.0563657	Sterimol/B1: 3.04462	Sterimol/B2: 3.1209	Sterimol/B3: 3.4179
Sterimol/B4: 5.27608	Sterimol/L: 16.812

Surface and Volume Properties
Accessible surface: 529.481	Positive charged surface: 300.802	Negative charged surface: 228.68	Volume: 294.875
Hydrophobic surface: 485.201	Hydrophilic surface: 44.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.